(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

C22H25F3N6 — CID 156526771

IUPAC(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H25F3N6/c1-13-16(4-3-5-19(13)22(23,24)25)20(26)28-21-18-12-15(31-10-8-27-9-11-31)6-7-17(18)14(2)29-30-21/h3-7,12,20,27H,8-11,26H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyFKVSUNDQOXGTOB-FQEVSTJZSA-N
MW430.48 g/mol
LogP3.74
Rot. Bonds4

About (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156526771) has the molecular formula C22H25F3N6 and a molecular weight of 430.48 g/mol. Its IUPAC name is (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156526771
Molecular FormulaC22H25F3N6
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H25F3N6/c1-13-16(4-3-5-19(13)22(23,24)25)20(26)28-21-18-12-15(31-10-8-27-9-11-31)6-7-17(18)14(2)29-30-21/h3-7,12,20,27H,8-11,26H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyFKVSUNDQOXGTOB-FQEVSTJZSA-N
XLogP3.74
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
(1S)-N'-[7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526596
(1S)-N'-[4-methyl-7-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526927
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845618
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
CID 156527282
(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine
CID 156526918
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
CID 156526600
(1S)-N'-[7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526758

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (CID 156526771) is (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is Cc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is FKVSUNDQOXGTOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25F3N6/c1-13-16(4-3-5-19(13)22(23,24)25)20(26)28-21-18-12-15(31-10-8-27-9-11-31)6-7-17(18)14(2)29-30-21/h3-7,12,20,27H,8-11,26H2,1-2H3,(H,28,30)/t20-/m0/s1.
What are the key properties of (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 430.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156526771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).